MMsINC Database Search


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MMsINC code: MMs01899577

Type: Neutral
Formula: C₁₂H₁₄N₂O₂S

SMILES:

S=C1NC(C(O)C)C(=O)N1Cc1ccccc1

InChI:

InChI=1/C12H14N2O2S/c1-8(15)10-11(16)14(12(17)13-10)7-9-5-3-2-4-6-9/h2-6,8,10,15H,7H2,1H3,(H,13,17)/t8-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3801 kcal/mol

Physical Properties
Molecular Weight: 250.322 g/mol	logS: -3.16202	SlogP: 0.9191	Reactive groups: 0

Topological Properties
Globularity: 0.0949711	Sterimol/B1: 2.54491	Sterimol/B2: 4.18284	Sterimol/B3: 4.32251
Sterimol/B4: 5.13999	Sterimol/L: 13.7322

Surface and Volume Properties
Accessible surface: 449.037	Positive charged surface: 253.493	Negative charged surface: 195.544	Volume: 231.5
Hydrophobic surface: 270.576	Hydrophilic surface: 178.461

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.